PC-Compounds ::= { { id { id cid 39765 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 13, 34, 25, 38, 34, 38, 12, 26, 27, 28, 23, 32, 33, 8, 9, 14, 41, 13, 16, 21, 10, 18, 42, 11, 17, 43, 15, 20, 24, 13, 14, 44, 45, 46, 47, 19, 22, 48, 17, 49, 50, 51, 52, 19, 53, 54, 55, 56, 23, 57, 58, 59, 60, 61, 25, 62, 63, 25, 64, 65, 66, 67, 68, 29, 69, 70, 30, 71, 72, 73, 74, 75, 31, 76, 77, 31, 78, 79, 80, 81, 35, 82, 83, 36, 84, 85, 39, 37, 86, 87, 37, 88, 89, 90, 91, 40, 92, 93, 94, 95, 96, 97 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 14, bottom 9, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 16, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 18, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 17, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 20, bottom 15, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 14, bottom 13, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 8, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 19, bottom 22, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 6, top 20, bottom 25, below 64, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 2, top 22, bottom 23, below 68, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97 }, conformers { { x { { -46756, 10, -4 }, { 59357, 10, -4 }, { -38094, 10, -4 }, { 65284, 10, -4 }, { -55075, 10, -4 }, { 53241, 10, -4 }, { -19514, 10, -4 }, { -24316, 10, -4 }, { -6048, 10, -4 }, { 465, 10, -3 }, { 19056, 10, -4 }, { -43474, 10, -4 }, { -37951, 10, -4 }, { -31709, 10, -4 }, { 22496, 10, -4 }, { -14076, 10, -4 }, { 102, 10, -4 }, { -1908, 10, -4 }, { 11953, 10, -4 }, { 29589, 10, -4 }, { -26049, 10, -4 }, { 36522, 10, -4 }, { 42886, 10, -4 }, { 19636, 10, -4 }, { 47188, 10, -4 }, { -59228, 10, -4 }, { -66642, 10, -4 }, { -50141, 10, -4 }, { -70063, 10, -4 }, { -80046, 10, -4 }, { -82815, 10, -4 }, { 55629, 10, -4 }, { 49526, 10, -4 }, { -45812, 10, -4 }, { 66782, 10, -4 }, { 60481, 10, -4 }, { 63751, 10, -4 }, { 6748, 10, -3 }, { -55687, 10, -4 }, { 79795, 10, -4 }, { -17993, 10, -4 }, { -6985, 10, -4 }, { 5194, 10, -4 }, { -47264, 10, -4 }, { -36048, 10, -4 }, { -31167, 10, -4 }, { -31695, 10, -4 }, { 22549, 10, -4 }, { -16882, 10, -4 }, { -13837, 10, -4 }, { 806, 10, -4 }, { 6965, 10, -4 }, { -9134, 10, -4 }, { -2005, 10, -4 }, { 11696, 10, -4 }, { 14638, 10, -4 }, { 25226, 10, -4 }, { 30317, 10, -4 }, { -1671, 10, -3 }, { -32907, 10, -4 }, { -27128, 10, -4 }, { 36254, 10, -4 }, { 39447, 10, -4 }, { 4175, 10, -3 }, { 12243, 10, -4 }, { 1785, 10, -3 }, { 29395, 10, -4 }, { 48434, 10, -4 }, { -63087, 10, -4 }, { -50584, 10, -4 }, { -66285, 10, -4 }, { -65817, 10, -4 }, { -49042, 10, -4 }, { -58713, 10, -4 }, { -42708, 10, -4 }, { -72371, 10, -4 }, { -66462, 10, -4 }, { -88105, 10, -4 }, { -80291, 10, -4 }, { -8946, 10, -3 }, { -88246, 10, -4 }, { 59211, 10, -4 }, { 47002, 10, -4 }, { 48024, 10, -4 }, { 40271, 10, -4 }, { 681, 10, -2 }, { 76279, 10, -4 }, { 69533, 10, -4 }, { 57303, 10, -4 }, { 55235, 10, -4 }, { 72304, 10, -4 }, { -54065, 10, -4 }, { -54259, 10, -4 }, { -65855, 10, -4 }, { 85264, 10, -4 }, { 86272, 10, -4 }, { 77029, 10, -4 } }, y { { -17867, 10, -4 }, { 16749, 10, -4 }, { -35853, 10, -4 }, { 25894, 10, -4 }, { 8762, 10, -4 }, { -1133, 10, -3 }, { 5675, 10, -4 }, { -6951, 10, -4 }, { 10832, 10, -4 }, { -363, 10, -4 }, { 42, 10, -2 }, { 5178, 10, -4 }, { -9081, 10, -4 }, { 14866, 10, -4 }, { 17522, 10, -4 }, { -18118, 10, -4 }, { -1393, 10, -3 }, { 23776, 10, -4 }, { 28471, 10, -4 }, { -6612, 10, -4 }, { -5143, 10, -4 }, { 22836, 10, -4 }, { -1077, 10, -4 }, { 6005, 10, -4 }, { 1186, 10, -3 }, { 23441, 10, -4 }, { -1129, 10, -4 }, { 7307, 10, -4 }, { 24386, 10, -4 }, { 5308, 10, -4 }, { 17212, 10, -4 }, { -14521, 10, -4 }, { -23346, 10, -4 }, { -31118, 10, -4 }, { -24877, 10, -4 }, { -3399, 10, -3 }, { -37501, 10, -4 }, { 23617, 10, -4 }, { -39195, 10, -4 }, { 28107, 10, -4 }, { 3089, 10, -4 }, { 13039, 10, -4 }, { -2052, 10, -4 }, { 6116, 10, -4 }, { -12974, 10, -4 }, { 22044, 10, -4 }, { 20792, 10, -4 }, { 15369, 10, -4 }, { -27268, 10, -4 }, { -20656, 10, -4 }, { -13731, 10, -4 }, { -2186, 10, -3 }, { 31735, 10, -4 }, { 22266, 10, -4 }, { 31658, 10, -4 }, { 37346, 10, -4 }, { -12437, 10, -4 }, { -1374, 10, -3 }, { -7728, 10, -4 }, { -12348, 10, -4 }, { 5096, 10, -4 }, { 28513, 10, -4 }, { 30162, 10, -4 }, { 1195, 10, -4 }, { 13187, 10, -4 }, { -3431, 10, -4 }, { 953, 10, -3 }, { 10088, 10, -4 }, { 27344, 10, -4 }, { 29511, 10, -4 }, { -4443, 10, -4 }, { -9615, 10, -4 }, { -3041, 10, -4 }, { 10368, 10, -4 }, { 14802, 10, -4 }, { 34896, 10, -4 }, { 20099, 10, -4 }, { -2044, 10, -4 }, { 8598, 10, -4 }, { 24211, 10, -4 }, { 13891, 10, -4 }, { -5846, 10, -4 }, { -18532, 10, -4 }, { -20784, 10, -4 }, { -27972, 10, -4 }, { -2743, 10, -3 }, { -20581, 10, -4 }, { -30322, 10, -4 }, { -43002, 10, -4 }, { -42737, 10, -4 }, { -44336, 10, -4 }, { -3763, 10, -3 }, { -49814, 10, -4 }, { -36351, 10, -4 }, { 19415, 10, -4 }, { 33601, 10, -4 }, { 34751, 10, -4 } }, z { { 2244, 10, -4 }, { -5674, 10, -4 }, { -9384, 10, -4 }, { 14696, 10, -4 }, { 2494, 10, -4 }, { -5701, 10, -4 }, { -4947, 10, -4 }, { 2505, 10, -4 }, { 252, 10, -4 }, { -1818, 10, -4 }, { 2633, 10, -4 }, { -6821, 10, -4 }, { -4464, 10, -4 }, { -4568, 10, -4 }, { -466, 10, -3 }, { -75, 10, -4 }, { 4245, 10, -4 }, { -6854, 10, -4 }, { -2577, 10, -4 }, { -1465, 10, -4 }, { 17792, 10, -4 }, { -1199, 10, -4 }, { -6954, 10, -4 }, { 18039, 10, -4 }, { -2, 10, -3 }, { 185, 10, -4 }, { -44, 10, -4 }, { 16907, 10, -4 }, { -10433, 10, -4 }, { 3107, 10, -4 }, { -6052, 10, -4 }, { 8445, 10, -4 }, { -13304, 10, -4 }, { -1154, 10, -4 }, { 9957, 10, -4 }, { -12503, 10, -4 }, { 1966, 10, -4 }, { 2877, 10, -4 }, { 6711, 10, -4 }, { -4389, 10, -4 }, { -15566, 10, -4 }, { 10944, 10, -4 }, { -12695, 10, -4 }, { -17076, 10, -4 }, { -14583, 10, -4 }, { -12848, 10, -4 }, { 4579, 10, -4 }, { -15459, 10, -4 }, { 5272, 10, -4 }, { -10751, 10, -4 }, { 15139, 10, -4 }, { 1048, 10, -4 }, { -4712, 10, -4 }, { -17725, 10, -4 }, { 7909, 10, -4 }, { -8439, 10, -4 }, { -9707, 10, -4 }, { 6751, 10, -4 }, { 22913, 10, -4 }, { 22293, 10, -4 }, { 21167, 10, -4 }, { 8197, 10, -4 }, { -8843, 10, -4 }, { -17651, 10, -4 }, { 21679, 10, -4 }, { 23292, 10, -4 }, { 21461, 10, -4 }, { 10701, 10, -4 }, { 9685, 10, -4 }, { -255, 10, -3 }, { -10482, 10, -4 }, { 6759, 10, -4 }, { 19762, 10, -4 }, { 23093, 10, -4 }, { 19404, 10, -4 }, { -12515, 10, -4 }, { -19861, 10, -4 }, { 2021, 10, -4 }, { 13567, 10, -4 }, { -844, 10, -4 }, { -14982, 10, -4 }, { 14045, 10, -4 }, { 13804, 10, -4 }, { -23862, 10, -4 }, { -9683, 10, -4 }, { 20537, 10, -4 }, { 6515, 10, -4 }, { -17508, 10, -4 }, { -17868, 10, -4 }, { 6481, 10, -4 }, { 2339, 10, -4 }, { 17406, 10, -4 }, { 4515, 10, -4 }, { 3901, 10, -4 }, { -8126, 10, -4 }, { 2502, 10, -4 }, { -12614, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00009B5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1697748, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50842, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18337391646964547823", "10119406 146 18334579023966414639", "10462674 296 16828967496097835654", "10580692 12 18338236067467934577", "10677351 14 18410860970798530590", "10835480 77 18342174488017122252", "10906281 52 17896329193892817732", "11181472 205 17989215806324581336", "11456790 92 17988934332344292777", "11963148 33 18265325291742624806", "11991303 11 13984676866106910432", "12373685 5 17988912384074927310", "13383665 225 17968957326949293100", "1361 4 18410012173781770294", "13782708 43 18040156214509853802", "13811026 1 18412263947519333071", "13947934 56 18335696170123012755", "14118638 360 18341614883996211854", "14347424 109 18341891858189782408", "14725015 67 18190738636239892394", "15001296 14 18335415734591918874", "15183329 4 18343026566573259196", "15276724 80 18410573951225022476", "15347591 1 18410292544587681114", "15361156 5 18040730180958807421", "1577012 14 18272085019734430277", "19315958 150 18409732871805284492", "21130935 74 18410855477688404706", "21781055 127 17631455562903186195", "21792934 111 18337099078203726616", "22311459 1 18194120711983709030", "23559900 14 18341326773463743137", "23576562 1 18041565840731380189", "24771293 8 18042684073911122220", "249057 3 18411698743309513471", "3004659 81 18261116232286877958", "3103668 31 17825948126483850340", "335352 9 18409166576414575167", "3383291 50 18339078177585079387", "4073 2 18260833747444395514", "4093350 32 18272084990234122424", "4144715 1 18335991947119487563", "5104073 3 18343305893897653810", "6086070 43 16629956746061927873", "6698420 124 18339651023749546073", "9831232 110 18341900632766582622", "99344 41 18409727387411154454", "9962374 69 18341324506169579254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78974, 10, -2 }, { 238, 10, -1 }, { 446, 10, -2 }, { 118, 10, -2 }, { 174, 10, -2 }, { 295, 10, -2 }, { 33, 10, -2 }, { -218, 10, -2 }, { -84, 10, -2 }, { -358, 10, -2 }, { -54, 10, -2 }, { -3, 10, -1 }, { 14, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1661162, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4397, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.43", "12 0.5", "13 0.28", "2 -0.43", "23 0.27", "25 0.28", "26 0.5", "27 0.5", "28 0.5", "3 -0.57", "32 0.27", "33 0.27", "34 0.66", "38 0.66", "39 0.06", "4 -0.57", "40 0.06", "5 -1.01", "6 -0.81" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 106, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "5 7 8 12 13 14 rings", "6 11 15 20 22 23 25 rings", "6 5 26 27 29 30 31 rings", "6 6 32 33 35 36 37 rings", "6 7 8 9 10 16 17 rings", "6 9 10 11 15 18 19 rings" } } }, count { heavy-atom 40, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }